2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxypropyl 2-methylpropanoate

C14H24O4 — CID 88581332

IUPAC2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxypropyl 2-methylpropanoate
SMILESC=C(C)C(=O)C(C)(C)OC(C)COC(=O)C(C)C
InChIInChI=1S/C14H24O4/c1-9(2)12(15)14(6,7)18-11(5)8-17-13(16)10(3)4/h10-11H,1,8H2,2-7H3
InChIKeyLHFKKGDROIXNGH-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.51
Rot. Bonds7

About 2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxypropyl 2-methylpropanoate

2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxypropyl 2-methylpropanoate (PubChem CID 88581332) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxypropyl 2-methylpropanoate.

Molecular Properties

Compound Name2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxypropyl 2-methylpropanoate
PubChem CID88581332
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxypropyl 2-methylpropanoate
SMILESC=C(C)C(=O)C(C)(C)OC(C)COC(=O)C(C)C
InChIInChI=1S/C14H24O4/c1-9(2)12(15)14(6,7)18-11(5)8-17-13(16)10(3)4/h10-11H,1,8H2,2-7H3
InChIKeyLHFKKGDROIXNGH-UHFFFAOYSA-N
XLogP2.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxypropyl 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxypropyl 2-methylpropanoate?
The IUPAC name of 2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxypropyl 2-methylpropanoate (CID 88581332) is 2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxypropyl 2-methylpropanoate.
What is the SMILES notation for 2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxypropyl 2-methylpropanoate?
The canonical SMILES for 2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxypropyl 2-methylpropanoate is C=C(C)C(=O)C(C)(C)OC(C)COC(=O)C(C)C.
What is the InChIKey of 2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxypropyl 2-methylpropanoate?
The InChIKey is LHFKKGDROIXNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-9(2)12(15)14(6,7)18-11(5)8-17-13(16)10(3)4/h10-11H,1,8H2,2-7H3.
What are the key properties of 2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxypropyl 2-methylpropanoate?
2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxypropyl 2-methylpropanoate has a molecular weight of 256.34 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxypropyl 2-methylpropanoate is sourced from PubChem (CID 88581332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).